Gramatica, P.; Giani, E.; Papa, E. Statistical external validation and consensus modeling: A QSPR case study for Koc prediction. J. Mol. Graph. Model. 2007, 25, 6, 755–766.

Compound

	ID:	69
	Name:	Pentachloronitrobenzene
	Description:
	Labels:	Validation
	CAS:	82-68-8
	InChi Code:	InChI=1/C6Cl5NO2/c7-1-2(8)4(10)6(12(13)14)5(11)3(1)9

Properties

logKoc: logarithm of soil sorption coefficient i

Value	Source or prediction
4.6	experimental value
3.11	Eq1: Best externally predictive model (Validation set)
3.2	Eq2: Full model, including all data (Training set)
3.42	Tab2-9: Correlation with logKow (Validation set)
3.98	Tab2-10: Correlation with logSw (Validation set)
3.38	Tab2-11: logKow and aromaticity (Validation set)
3.92	Tab2-12: logSw and aromaticity (Validation set)

Links to External Resources

Link	Resource description
DTXSID2021105	US EPA CompTox Dashboard